8-[[3,4-bis(phenylmethoxy)phenyl]methyl]-1,3,7-trimethylpurine-2,6-dione

C29H28N4O4 — CID 70429665

IUPAC8-[[3,4-bis(phenylmethoxy)phenyl]methyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cc3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)n2C)n(C)c1=O
InChIInChI=1S/C29H28N4O4/c1-31-25(30-27-26(31)28(34)33(3)29(35)32(27)2)17-22-14-15-23(36-18-20-10-6-4-7-11-20)24(16-22)37-19-21-12-8-5-9-13-21/h4-16H,17-19H2,1-3H3
InChIKeyPVFZHBSIFMQWFC-UHFFFAOYSA-N
MW496.57 g/mol
LogP3.72
Rot. Bonds8

About 8-[[3,4-bis(phenylmethoxy)phenyl]methyl]-1,3,7-trimethylpurine-2,6-dione

8-[[3,4-bis(phenylmethoxy)phenyl]methyl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 70429665) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 8-[[3,4-bis(phenylmethoxy)phenyl]methyl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[3,4-bis(phenylmethoxy)phenyl]methyl]-1,3,7-trimethylpurine-2,6-dione
PubChem CID70429665
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name8-[[3,4-bis(phenylmethoxy)phenyl]methyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cc3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)n2C)n(C)c1=O
InChIInChI=1S/C29H28N4O4/c1-31-25(30-27-26(31)28(34)33(3)29(35)32(27)2)17-22-14-15-23(36-18-20-10-6-4-7-11-20)24(16-22)37-19-21-12-8-5-9-13-21/h4-16H,17-19H2,1-3H3
InChIKeyPVFZHBSIFMQWFC-UHFFFAOYSA-N
XLogP3.72
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[[3,4-bis(phenylmethoxy)phenyl]methyl]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[[3,4-bis(phenylmethoxy)phenyl]methyl]-1,3,7-trimethylpurine-2,6-dione (CID 70429665) is 8-[[3,4-bis(phenylmethoxy)phenyl]methyl]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[[3,4-bis(phenylmethoxy)phenyl]methyl]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[[3,4-bis(phenylmethoxy)phenyl]methyl]-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(Cc3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)n2C)n(C)c1=O.
What is the InChIKey of 8-[[3,4-bis(phenylmethoxy)phenyl]methyl]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is PVFZHBSIFMQWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-31-25(30-27-26(31)28(34)33(3)29(35)32(27)2)17-22-14-15-23(36-18-20-10-6-4-7-11-20)24(16-22)37-19-21-12-8-5-9-13-21/h4-16H,17-19H2,1-3H3.
What are the key properties of 8-[[3,4-bis(phenylmethoxy)phenyl]methyl]-1,3,7-trimethylpurine-2,6-dione?
8-[[3,4-bis(phenylmethoxy)phenyl]methyl]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 496.57 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3,4-bis(phenylmethoxy)phenyl]methyl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 70429665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).